[3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

C45H54N2O14S — CID 4610814

About [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 4610814) has the molecular formula C45H54N2O14S and a molecular weight of 878.99 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 4610814
• Molecular Formula: C45H54N2O14S
• Molecular Weight: 878.99 g/mol
• Exact Mass: 878.33
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: COc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3cccc(NC(=S)CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c3)O1)CC2
• InChI: InChI=1S/C45H54N2O14S/c1-25(49)55-24-40-43(57-27(3)51)44(58-28(4)52)42(56-26(2)50)39(60-40)20-41(62)46-34-9-7-8-32(16-34)45-59-35(19-36(61-45)30-12-10-29(23-48)11-13-30)22-47-15-14-31-17-37(53-5)38(54-6)18-33(31)21-47/h7-13,16-18,35-36,39-40,42-45,48H,14-15,19-24H2,1-6H3,(H,46,62)
• InChIKey: LLFKPVJIWQTLBQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 186.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.99
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 4610814) is [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is COc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3cccc(NC(=S)CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c3)O1)CC2.

What is the InChIKey of [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is LLFKPVJIWQTLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N2O14S/c1-25(49)55-24-40-43(57-27(3)51)44(58-28(4)52)42(56-26(2)50)39(60-40)20-41(62)46-34-9-7-8-32(16-34)45-59-35(19-36(61-45)30-12-10-29(23-48)11-13-30)22-47-15-14-31-17-37(53-5)38(54-6)18-33(31)21-47/h7-13,16-18,35-36,39-40,42-45,48H,14-15,19-24H2,1-6H3,(H,46,62).

What are the key properties of [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 878.99 g/mol, XLogP of 5.05, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 4610814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).